REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1iv6_2_A DATA FIRST_RESID 378 DATA SEQUENCE RKRQAWLWEE DKNLRSGVRK YGEGNWSKIL LHYKFNNRTS VMLKDRWRTM DATA SEQUENCE KKLKLIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 378 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 378 R C 0.000 176.299 176.300 -0.002 0.000 0.893 378 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 378 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 379 K N 3.327 123.724 120.400 -0.004 0.000 2.498 379 K HA 0.346 4.667 4.320 0.001 0.000 0.254 379 K C -0.790 175.807 176.600 -0.006 0.000 0.933 379 K CA -0.872 55.413 56.287 -0.003 0.000 0.806 379 K CB 2.364 34.861 32.500 -0.006 0.000 1.301 379 K HN 0.062 8.308 8.250 -0.007 0.000 0.432 380 R N 0.798 121.298 120.500 0.001 0.000 2.517 380 R HA 0.065 4.402 4.340 -0.004 0.000 0.250 380 R C 0.407 176.699 176.300 -0.014 0.000 1.213 380 R CA -0.685 55.416 56.100 0.001 0.000 1.146 380 R CB 0.559 30.871 30.300 0.021 0.000 1.279 380 R HN 0.191 8.466 8.270 0.007 0.000 0.597 381 Q N 0.040 119.823 119.800 -0.030 0.000 2.815 381 Q HA 0.007 4.289 4.340 -0.097 0.000 0.235 381 Q C -0.759 175.194 176.000 -0.077 0.000 1.354 381 Q CA -0.515 55.233 55.803 -0.092 0.000 0.953 381 Q CB -2.484 26.161 28.738 -0.155 0.000 1.613 381 Q HN 0.401 8.661 8.270 -0.016 0.000 0.572 382 A N 2.893 125.698 122.820 -0.024 0.000 2.524 382 A HA -0.122 4.277 4.320 0.133 0.000 0.250 382 A C -0.937 176.666 177.584 0.031 0.000 1.078 382 A CA 0.284 52.351 52.037 0.050 0.000 0.761 382 A CB 0.312 19.329 19.000 0.029 0.000 1.012 382 A HN -0.368 7.728 8.150 -0.032 0.035 0.500 383 W N 1.059 122.315 121.300 -0.073 0.000 2.126 383 W HA -0.064 4.702 4.660 -0.139 -0.189 0.346 383 W C -0.114 176.343 176.519 -0.102 0.000 1.279 383 W CA 0.202 57.483 57.345 -0.107 0.000 1.259 383 W CB 0.838 30.235 29.460 -0.104 0.000 1.133 383 W HN -0.158 8.312 8.180 0.483 0.000 0.592 384 L N -3.514 117.760 121.223 0.084 0.000 2.403 384 L HA 0.513 4.883 4.340 0.050 0.000 0.253 384 L C 0.338 177.212 176.870 0.006 0.000 1.045 384 L CA -2.260 52.569 54.840 -0.018 0.000 0.845 384 L CB 3.378 45.325 42.059 -0.187 0.000 1.447 384 L HN -0.084 8.181 8.230 0.059 0.000 0.411 385 W N -1.961 119.357 121.300 0.029 0.000 2.364 385 W HA -0.240 4.438 4.660 0.030 0.000 0.281 385 W C 0.723 177.238 176.519 -0.005 0.000 1.219 385 W CA 2.720 60.075 57.345 0.018 0.000 1.220 385 W CB -0.696 28.772 29.460 0.013 0.000 1.127 385 W HN 0.519 8.733 8.180 0.057 0.000 0.556 386 E N 1.699 121.640 120.200 -0.433 0.000 2.017 386 E HA -0.462 3.858 4.350 -0.049 0.000 0.193 386 E C 2.069 178.619 176.600 -0.083 0.000 0.997 386 E CA 3.594 59.812 56.400 -0.303 0.000 0.804 386 E CB -1.060 28.332 29.700 -0.512 0.000 0.757 386 E HN -0.151 7.714 8.360 -0.788 0.022 0.448 387 E N -0.815 119.250 120.200 -0.225 0.000 2.047 387 E HA -0.298 3.586 4.350 -0.777 0.000 0.191 387 E C 2.567 179.035 176.600 -0.221 0.000 0.987 387 E CA 2.842 58.915 56.400 -0.545 0.000 0.799 387 E CB -0.244 28.975 29.700 -0.802 0.000 0.752 387 E HN -0.448 7.754 8.360 -0.263 0.000 0.449 388 D N -0.587 119.874 120.400 0.102 0.000 2.117 388 D HA -0.184 4.543 4.640 0.146 0.000 0.198 388 D C 2.125 178.511 176.300 0.144 0.000 0.982 388 D CA 3.489 57.586 54.000 0.161 0.000 0.828 388 D CB -0.265 40.645 40.800 0.183 0.000 0.967 388 D HN 0.261 8.704 8.370 0.122 0.000 0.464 389 K N -0.353 120.153 120.400 0.176 0.000 2.057 389 K HA -0.356 4.033 4.320 0.115 0.000 0.207 389 K C 2.469 179.067 176.600 -0.003 0.000 1.049 389 K CA 3.310 59.679 56.287 0.137 0.000 0.931 389 K CB 0.003 32.651 32.500 0.247 0.000 0.714 389 K HN 0.144 8.400 8.250 0.239 0.137 0.440 390 N N -0.054 118.609 118.700 -0.062 0.000 2.142 390 N HA -0.266 3.958 4.740 -0.859 0.000 0.186 390 N C 2.198 177.640 175.510 -0.113 0.000 1.023 390 N CA 2.773 55.567 53.050 -0.427 0.000 0.852 390 N CB -0.396 37.938 38.487 -0.255 0.000 0.998 390 N HN -0.524 7.878 8.380 0.036 0.000 0.424 391 L N 1.485 122.853 121.223 0.241 0.000 1.970 391 L HA -0.337 4.386 4.340 0.637 0.000 0.212 391 L C 0.690 177.569 176.870 0.015 0.000 1.071 391 L CA 3.677 58.730 54.840 0.356 0.000 0.751 391 L CB -0.241 42.009 42.059 0.318 0.000 0.889 391 L HN 0.362 8.511 8.230 0.171 0.184 0.432 392 R N -2.491 117.951 120.500 -0.098 0.000 2.091 392 R HA -0.444 3.375 4.340 -0.868 0.000 0.238 392 R C 2.146 178.321 176.300 -0.208 0.000 1.136 392 R CA 3.484 59.398 56.100 -0.311 0.000 0.959 392 R CB -0.949 29.365 30.300 0.023 0.000 0.856 392 R HN 0.392 8.683 8.270 0.035 0.000 0.437 393 S N -0.097 115.537 115.700 -0.110 0.000 2.359 393 S HA -0.310 4.105 4.470 -0.092 0.000 0.224 393 S C 2.206 176.736 174.600 -0.116 0.000 1.035 393 S CA 3.652 61.795 58.200 -0.095 0.000 1.018 393 S CB -0.538 62.602 63.200 -0.100 0.000 0.876 393 S HN -0.062 8.195 8.310 -0.088 0.000 0.448 394 G N 0.923 109.741 108.800 0.031 0.000 2.446 394 G HA2 -0.288 3.436 3.960 -0.393 0.000 0.217 394 G HA3 -0.288 3.898 3.960 0.376 0.000 0.217 394 G C 1.206 175.978 174.900 -0.213 0.000 1.168 394 G CA 2.178 47.278 45.100 0.001 0.000 0.771 394 G HN 0.209 8.373 8.290 0.086 0.179 0.551 395 V N 3.695 123.472 119.914 -0.228 0.000 2.287 395 V HA -0.410 3.685 4.120 -0.318 -0.166 0.248 395 V C 1.734 177.668 176.094 -0.266 0.000 1.053 395 V CA 3.549 65.638 62.300 -0.351 0.000 1.027 395 V CB -0.738 30.649 31.823 -0.726 0.000 0.646 395 V HN 0.108 8.169 8.190 -0.216 0.000 0.447 396 R N -1.668 118.686 120.500 -0.243 0.000 2.061 396 R HA -0.271 4.001 4.340 -0.113 0.000 0.230 396 R C 2.741 178.917 176.300 -0.206 0.000 1.140 396 R CA 2.669 58.670 56.100 -0.166 0.000 0.940 396 R CB -0.236 29.993 30.300 -0.118 0.000 0.839 396 R HN -0.104 8.010 8.270 -0.261 0.000 0.429 397 K N -1.727 118.464 120.400 -0.348 0.000 1.978 397 K HA -0.264 3.892 4.320 -0.273 0.000 0.214 397 K C 2.173 178.560 176.600 -0.354 0.000 1.049 397 K CA 2.850 58.855 56.287 -0.469 0.000 0.939 397 K CB 0.137 32.109 32.500 -0.881 0.000 0.721 397 K HN 0.051 8.080 8.250 -0.368 0.000 0.441 398 Y N -4.903 115.351 120.300 -0.077 0.000 2.347 398 Y HA -0.078 4.422 4.550 -0.083 0.000 0.294 398 Y C 0.274 176.113 175.900 -0.102 0.000 1.117 398 Y CA 0.141 58.189 58.100 -0.088 0.000 1.184 398 Y CB 0.695 39.109 38.460 -0.075 0.000 1.047 398 Y HN -0.040 7.722 8.280 -0.864 0.000 0.546 399 G N -3.124 105.652 108.800 -0.040 0.000 2.375 399 G HA2 -0.204 3.741 3.960 -0.094 0.000 0.663 399 G HA3 -0.204 3.713 3.960 -0.072 0.000 0.663 399 G C -1.919 172.855 174.900 -0.211 0.000 1.391 399 G CA -0.753 44.288 45.100 -0.097 0.000 0.949 399 G HN -0.996 7.232 8.290 -0.103 0.000 0.646 400 E N 1.314 121.383 120.200 -0.217 0.000 2.390 400 E HA -0.216 3.792 4.350 -0.570 0.000 0.261 400 E C 0.696 177.003 176.600 -0.489 0.000 1.076 400 E CA -0.163 56.024 56.400 -0.355 0.000 0.905 400 E CB 0.494 30.162 29.700 -0.055 0.000 0.984 400 E HN 0.033 8.320 8.360 -0.122 0.000 0.427 401 G N 3.290 111.490 108.800 -1.001 0.000 2.225 401 G HA2 -0.334 2.909 3.960 -1.194 0.000 0.264 401 G HA3 -0.334 3.420 3.960 -0.343 0.000 0.264 401 G C -1.152 173.273 174.900 -0.792 0.000 1.060 401 G CA 0.413 44.988 45.100 -0.875 0.000 0.833 401 G HN 0.505 7.787 8.290 -1.679 0.000 0.498 402 N N -3.058 115.052 118.700 -0.983 0.000 2.536 402 N HA 0.229 4.794 4.740 -0.292 0.000 0.286 402 N C 0.027 175.373 175.510 -0.274 0.000 1.577 402 N CA -1.479 51.312 53.050 -0.432 0.000 0.883 402 N CB 1.053 39.411 38.487 -0.214 0.000 1.390 402 N HN -0.220 7.243 8.380 -1.529 0.000 0.491 403 W N 0.292 121.636 121.300 0.074 0.000 2.321 403 W HA -0.480 4.252 4.660 0.119 0.000 0.306 403 W C 1.603 178.150 176.519 0.046 0.000 1.217 403 W CA 3.266 60.664 57.345 0.089 0.000 1.257 403 W CB -0.629 28.893 29.460 0.103 0.000 1.145 403 W HN 0.215 7.749 8.180 -0.974 0.061 0.509 404 S N -1.597 114.217 115.700 0.189 0.000 2.368 404 S HA -0.400 4.116 4.470 0.077 0.000 0.225 404 S C 2.119 176.691 174.600 -0.048 0.000 1.030 404 S CA 3.329 61.566 58.200 0.062 0.000 0.999 404 S CB -1.202 62.015 63.200 0.029 0.000 0.844 404 S HN 0.441 8.856 8.310 0.175 0.000 0.459 405 K N 2.819 123.172 120.400 -0.079 0.000 2.001 405 K HA -0.188 3.923 4.320 -0.349 0.000 0.208 405 K C 2.361 178.882 176.600 -0.132 0.000 1.048 405 K CA 2.467 58.632 56.287 -0.204 0.000 0.932 405 K CB -0.535 31.862 32.500 -0.171 0.000 0.715 405 K HN -0.953 7.187 8.250 -0.045 0.083 0.437 406 I N 0.057 120.691 120.570 0.108 0.000 2.151 406 I HA -0.511 3.961 4.170 0.503 0.000 0.243 406 I C 1.828 177.983 176.117 0.064 0.000 1.080 406 I CA 4.470 65.946 61.300 0.293 0.000 1.339 406 I CB -0.209 38.032 38.000 0.401 0.000 1.039 406 I HN 0.181 8.457 8.210 0.110 0.000 0.409 407 L N -0.293 120.900 121.223 -0.049 0.000 2.046 407 L HA -0.210 3.939 4.340 -0.544 -0.135 0.208 407 L C 1.676 178.404 176.870 -0.236 0.000 1.077 407 L CA 2.998 57.697 54.840 -0.235 0.000 0.747 407 L CB -0.219 41.790 42.059 -0.082 0.000 0.896 407 L HN 0.087 8.246 8.230 0.060 0.107 0.432 408 L N -2.659 118.418 121.223 -0.243 0.000 1.994 408 L HA -0.480 3.723 4.340 -0.230 0.000 0.208 408 L C 1.855 178.521 176.870 -0.340 0.000 1.071 408 L CA 2.973 57.621 54.840 -0.321 0.000 0.745 408 L CB -0.119 41.678 42.059 -0.436 0.000 0.892 408 L HN -0.362 7.656 8.230 -0.221 0.080 0.431 409 H N -3.626 115.289 119.070 -0.258 0.000 2.270 409 H HA -0.220 4.163 4.556 -0.289 0.000 0.299 409 H C 1.613 176.761 175.328 -0.301 0.000 1.077 409 H CA 3.314 59.153 56.048 -0.349 0.000 1.294 409 H CB 0.599 30.048 29.762 -0.521 0.000 1.371 409 H HN -0.232 7.744 8.280 -0.507 0.000 0.491 410 Y N -1.574 118.749 120.300 0.039 0.000 2.717 410 Y HA 0.108 4.696 4.550 0.063 0.000 0.329 410 Y C -1.594 174.063 175.900 -0.405 0.000 1.017 410 Y CA -2.061 56.009 58.100 -0.050 0.000 1.275 410 Y CB -1.432 37.091 38.460 0.104 0.000 1.109 410 Y HN 0.079 8.253 8.280 -0.006 0.103 0.511 411 K N 3.203 123.567 120.400 -0.060 0.000 2.383 411 K HA 0.054 4.353 4.320 -0.247 -0.127 0.286 411 K C -0.636 175.999 176.600 0.058 0.000 1.051 411 K CA 0.413 56.631 56.287 -0.113 0.000 0.974 411 K CB 0.440 32.922 32.500 -0.030 0.000 0.968 411 K HN 0.151 8.434 8.250 0.056 0.000 0.475 412 F N 1.517 121.474 119.950 0.011 0.000 2.461 412 F HA 0.310 4.775 4.527 -0.103 0.000 0.337 412 F C 0.901 176.620 175.800 -0.136 0.000 1.079 412 F CA -3.290 54.652 58.000 -0.097 0.000 1.032 412 F CB 1.633 40.530 39.000 -0.172 0.000 1.327 412 F HN 0.021 8.237 8.300 -0.140 0.000 0.491 413 N N 2.723 121.416 118.700 -0.012 0.000 3.103 413 N HA -0.222 4.490 4.740 -0.046 0.000 0.305 413 N C -0.808 174.653 175.510 -0.082 0.000 1.232 413 N CA 0.576 53.575 53.050 -0.086 0.000 1.190 413 N CB -1.456 36.931 38.487 -0.167 0.000 1.461 413 N HN 0.334 9.060 8.380 -0.116 -0.416 0.538 414 N N -0.624 118.063 118.700 -0.023 0.000 2.648 414 N HA -0.434 4.309 4.740 0.005 0.000 0.265 414 N C -1.738 173.775 175.510 0.004 0.000 1.100 414 N CA 1.051 54.095 53.050 -0.009 0.000 0.715 414 N CB -0.310 38.166 38.487 -0.019 0.000 0.881 414 N HN -0.140 8.186 8.380 0.001 0.055 0.548 415 R N -0.407 120.127 120.500 0.058 0.000 2.343 415 R HA 0.275 4.680 4.340 0.108 0.000 0.320 415 R C -0.306 176.082 176.300 0.147 0.000 0.956 415 R CA -0.939 55.241 56.100 0.134 0.000 0.836 415 R CB 0.938 31.406 30.300 0.280 0.000 1.151 415 R HN -0.143 8.172 8.270 0.075 0.000 0.450 416 T N 0.875 115.507 114.554 0.130 0.000 2.816 416 T HA 0.094 4.496 4.350 0.087 0.000 0.282 416 T C 0.914 175.691 174.700 0.129 0.000 0.993 416 T CA -1.125 61.037 62.100 0.105 0.000 0.994 416 T CB 1.737 70.650 68.868 0.075 0.000 1.025 416 T HN -0.090 8.227 8.240 0.127 0.000 0.529 417 S N 0.597 116.369 115.700 0.120 0.000 2.374 417 S HA -0.353 4.264 4.470 0.245 0.000 0.227 417 S C 1.740 176.335 174.600 -0.007 0.000 1.037 417 S CA 3.783 62.074 58.200 0.151 0.000 1.024 417 S CB -0.574 62.737 63.200 0.186 0.000 0.861 417 S HN 0.426 8.798 8.310 0.103 0.000 0.456 418 V N 0.989 120.902 119.914 -0.001 0.000 2.255 418 V HA -0.435 3.621 4.120 -0.107 0.000 0.247 418 V C 1.966 178.011 176.094 -0.082 0.000 1.051 418 V CA 3.739 66.005 62.300 -0.056 0.000 1.018 418 V CB -0.481 31.343 31.823 0.001 0.000 0.641 418 V HN -0.024 8.187 8.190 0.044 0.006 0.445 419 M N -0.418 119.206 119.600 0.039 0.000 2.073 419 M HA -0.427 4.372 4.480 0.122 -0.246 0.258 419 M C 2.535 178.906 176.300 0.118 0.000 1.070 419 M CA 3.766 59.160 55.300 0.156 0.000 1.103 419 M CB -0.277 32.506 32.600 0.305 0.000 1.321 419 M HN -0.512 7.748 8.290 0.072 0.074 0.405 420 L N -2.108 119.185 121.223 0.116 0.000 2.012 420 L HA -0.509 3.966 4.340 0.224 0.000 0.210 420 L C 1.722 178.200 176.870 -0.653 0.000 1.073 420 L CA 4.459 59.303 54.840 0.005 0.000 0.748 420 L CB -0.933 41.285 42.059 0.266 0.000 0.891 420 L HN -0.044 8.281 8.230 0.158 0.000 0.431 421 K N -0.408 119.301 120.400 -1.152 0.000 1.977 421 K HA -0.507 2.422 4.320 -2.318 0.000 0.218 421 K C 1.760 178.042 176.600 -0.530 0.000 1.051 421 K CA 3.891 59.374 56.287 -1.339 0.000 0.953 421 K CB -0.220 31.719 32.500 -0.935 0.000 0.727 421 K HN -0.183 7.522 8.250 -0.908 0.000 0.445 422 D N -2.186 118.020 120.400 -0.324 0.000 2.123 422 D HA -0.356 4.185 4.640 -0.165 0.000 0.196 422 D C 2.298 178.454 176.300 -0.241 0.000 0.992 422 D CA 3.203 57.082 54.000 -0.202 0.000 0.833 422 D CB -0.852 39.873 40.800 -0.124 0.000 0.954 422 D HN 0.128 8.315 8.370 -0.305 0.000 0.455 423 R N 0.672 120.968 120.500 -0.340 0.000 2.083 423 R HA -0.300 3.741 4.340 -0.498 0.000 0.237 423 R C 1.853 177.956 176.300 -0.328 0.000 1.137 423 R CA 2.608 58.386 56.100 -0.537 0.000 0.951 423 R CB -0.543 29.034 30.300 -1.205 0.000 0.851 423 R HN -0.097 7.980 8.270 -0.321 0.000 0.434 424 W N -0.783 120.267 121.300 -0.416 0.000 2.363 424 W HA -0.338 4.209 4.660 -0.187 0.000 0.296 424 W C 1.799 178.240 176.519 -0.131 0.000 1.212 424 W CA 2.845 60.066 57.345 -0.205 0.000 1.260 424 W CB 0.329 29.767 29.460 -0.036 0.000 1.131 424 W HN 0.074 8.149 8.180 -0.175 0.000 0.530 425 R N -1.957 118.440 120.500 -0.172 0.000 2.070 425 R HA -0.500 3.687 4.340 -0.256 0.000 0.233 425 R C 2.472 178.613 176.300 -0.265 0.000 1.137 425 R CA 4.466 60.438 56.100 -0.214 0.000 0.945 425 R CB -0.321 29.913 30.300 -0.109 0.000 0.845 425 R HN 0.097 8.221 8.270 -0.115 0.077 0.430 426 T N 2.328 116.742 114.554 -0.233 0.000 2.622 426 T HA -0.422 3.825 4.350 -0.172 0.000 0.266 426 T C 1.878 176.426 174.700 -0.254 0.000 1.047 426 T CA 4.669 66.642 62.100 -0.212 0.000 1.159 426 T CB -0.289 68.463 68.868 -0.194 0.000 0.863 426 T HN 0.151 8.260 8.240 -0.219 0.000 0.422 427 M N 1.088 120.504 119.600 -0.306 0.000 2.084 427 M HA -0.428 3.918 4.480 -0.223 0.000 0.259 427 M C 1.177 177.211 176.300 -0.442 0.000 1.072 427 M CA 2.956 58.066 55.300 -0.316 0.000 1.107 427 M CB -0.245 32.206 32.600 -0.248 0.000 1.299 427 M HN 0.165 8.272 8.290 -0.305 0.000 0.413 428 K N -2.304 117.624 120.400 -0.786 0.000 2.074 428 K HA -0.431 3.442 4.320 -0.744 0.000 0.209 428 K C 2.254 178.609 176.600 -0.408 0.000 1.048 428 K CA 3.417 59.223 56.287 -0.802 0.000 0.926 428 K CB -0.643 31.127 32.500 -1.216 0.000 0.713 428 K HN 0.171 7.721 8.250 -0.994 0.104 0.444 429 K N -0.240 119.965 120.400 -0.325 0.000 2.026 429 K HA -0.264 3.953 4.320 -0.172 0.000 0.208 429 K C 2.072 178.577 176.600 -0.159 0.000 1.048 429 K CA 2.960 59.128 56.287 -0.199 0.000 0.929 429 K CB -0.161 32.241 32.500 -0.163 0.000 0.713 429 K HN -0.416 7.612 8.250 -0.371 0.000 0.439 430 L N -0.611 120.512 121.223 -0.166 0.000 1.956 430 L HA -0.244 4.036 4.340 -0.099 0.000 0.216 430 L C 1.716 178.523 176.870 -0.106 0.000 1.073 430 L CA 2.756 57.523 54.840 -0.121 0.000 0.762 430 L CB -0.404 41.584 42.059 -0.118 0.000 0.889 430 L HN -0.120 7.919 8.230 -0.202 0.070 0.433 431 K N -1.927 118.400 120.400 -0.121 0.000 2.057 431 K HA -0.224 4.056 4.320 -0.067 0.000 0.206 431 K C 0.416 176.965 176.600 -0.086 0.000 1.050 431 K CA 1.284 57.516 56.287 -0.091 0.000 0.935 431 K CB 1.176 33.623 32.500 -0.088 0.000 0.715 431 K HN -0.485 7.671 8.250 -0.158 0.000 0.439 432 L N -3.715 117.439 121.223 -0.115 0.000 3.241 432 L HA -0.289 4.075 4.340 -0.122 -0.097 0.515 432 L C -1.403 175.416 176.870 -0.086 0.000 1.291 432 L CA 0.422 55.203 54.840 -0.099 0.000 0.913 432 L CB -1.480 40.540 42.059 -0.066 0.000 1.912 432 L HN -0.263 7.778 8.230 -0.160 0.093 0.707 433 I N 1.446 121.942 120.570 -0.125 0.000 2.441 433 I HA 0.110 4.263 4.170 -0.027 0.000 0.287 433 I C -0.044 176.046 176.117 -0.044 0.000 1.049 433 I CA 0.371 61.628 61.300 -0.073 0.000 1.381 433 I CB 0.972 38.914 38.000 -0.097 0.000 1.409 433 I HN 0.227 8.213 8.210 -0.197 0.106 0.523 434 S N 0.000 115.706 115.700 0.010 0.000 2.498 434 S HA 0.000 4.478 4.470 0.013 0.000 0.327 434 S CA 0.000 58.217 58.200 0.029 0.000 1.107 434 S CB 0.000 63.214 63.200 0.023 0.000 0.593 434 S HN 0.000 8.322 8.310 0.020 0.000 0.517